4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-one

C33H50O2S2Si — CID 14189186

IUPAC4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-one
SMILESCCCCCCCCCCC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)CCC1SCCS1
InChIInChI=1S/C33H50O2S2Si/c1-5-6-7-8-9-10-11-18-23-31(30(34)24-25-32-36-26-27-37-32)35-38(33(2,3)4,28-19-14-12-15-20-28)29-21-16-13-17-22-29/h12-17,19-22,31-32H,5-11,18,23-27H2,1-4H3
InChIKeyUOHGOKHXNKSUGY-UHFFFAOYSA-N
MW570.98 g/mol
LogP8.62
Rot. Bonds17

About 4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-one

4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-one (PubChem CID 14189186) has the molecular formula C33H50O2S2Si and a molecular weight of 570.98 g/mol. Its IUPAC name is 4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-one.

Molecular Properties

Compound Name4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-one
PubChem CID14189186
Molecular FormulaC33H50O2S2Si
Molecular Weight570.98 g/mol
Exact Mass570.30
IUPAC Name4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-one
SMILESCCCCCCCCCCC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)CCC1SCCS1
InChIInChI=1S/C33H50O2S2Si/c1-5-6-7-8-9-10-11-18-23-31(30(34)24-25-32-36-26-27-37-32)35-38(33(2,3)4,28-19-14-12-15-20-28)29-21-16-13-17-22-29/h12-17,19-22,31-32H,5-11,18,23-27H2,1-4H3
InChIKeyUOHGOKHXNKSUGY-UHFFFAOYSA-N
XLogP8.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.98
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

S-ethyl (3R,5R,7R,9S,11S,13S,15S)-16-[tert-butyl(diphenyl)silyl]oxy-3,5,7,9,11,13,15-heptamethylhexadecanethioate
CID 16757215
10-[Tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithian-2-yl)-4-hydroxydecan-3-one
CID 10951695
3-[Tert-butyl(diphenyl)silyl]oxytridecan-4-one
CID 59549977
3-[Tert-butyl(diphenyl)silyl]oxyundecan-4-one
CID 59549979
3-[Tert-butyl(diphenyl)silyl]oxydodecan-4-one
CID 59549982
1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxythiolan-2-yl]ethanone
CID 67649511
1-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxythiolan-2-yl]ethanone
CID 153811801
Methyl 5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoate
CID 156806445
Methyl 3-[3-[tert-butyl(diphenyl)silyl]oxytetradecylsulfanyl]propanoate
CID 156806468
Methyl 3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoate
CID 156806479
1-[Tert-butyl(diphenyl)silyl]oxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate
CID 171758239
5-[3-[Tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoic acid
CID 175588709

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-one?
The IUPAC name of 4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-one (CID 14189186) is 4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-one.
What is the SMILES notation for 4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-one?
The canonical SMILES for 4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-one is CCCCCCCCCCC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)CCC1SCCS1.
What is the InChIKey of 4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-one?
The InChIKey is UOHGOKHXNKSUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O2S2Si/c1-5-6-7-8-9-10-11-18-23-31(30(34)24-25-32-36-26-27-37-32)35-38(33(2,3)4,28-19-14-12-15-20-28)29-21-16-13-17-22-29/h12-17,19-22,31-32H,5-11,18,23-27H2,1-4H3.
What are the key properties of 4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-one?
4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-one has a molecular weight of 570.98 g/mol, XLogP of 8.62, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-one is sourced from PubChem (CID 14189186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).